Study on dichlorocarbene cycloaddition isomers of armchair single-walled carbon nanotubes

摘要

Armchair single-walled carbon nanotubes with the various length and diameter, along with their dichlorocarbene cyclo-addition isomers were optimized by AM1 and PM3 methods. Nanotube with larger diameter has less strain force and a relatively strong 250L?conjugated interaction. For short carbon nanotubes and the edge region of the long carbon nanotubes, dichlorocarbene cycloaddition can form both open and closed isomers on the horizontal and slopy C-C bond, respectively. In the middle of the relatively long nanotubes, dichlorocarbene cycloaddition can only form Horizontal-open and Slopy-closed isomers. The Horizontal-open isomer is more stable than other isomers thermodynamically in any case. The calculated infrared spectra are useful to determine whether the reaction between carbon nanotube and dichlorocarbene has taken place.